1-((6-Chloropyridin-3-yl)methyl)pyrrolidin-3-ol

Introduction

CAS No. :	1343606-51-8	MDL No. :	MFCD17143010
Formula :	C10H13ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXTQEVGFBGHPNN-UHFFFAOYSA-N
M.W :	212.68	Pubchem ID :	60137909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.3
TPSA :	36.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.79 mg/ml ; 0.00842 mol/l
Class :	Soluble
Log S (Ali) :	-1.52
Solubility :	6.45 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.432 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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